==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 10-JAN-12 4D8C . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.M.RONDEAU,E.BOURGIER . 1135 6 9 6 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46667.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 781 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 339 29.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 134 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 125 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 10 0 0 0 3 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 6 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 9 10 8 10 9 11 3 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 3 0 6 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 -2 A S > 0 0 113 0, 0.0 3,-1.0 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 13.7 56.3 -0.2 30.9 2 -1 A F G >> + 0 0 66 1,-0.2 3,-2.4 2,-0.2 4,-0.7 0.710 360.0 81.8 -72.4 -18.5 52.5 -0.5 30.4 3 0 A V G >4 S+ 0 0 109 1,-0.3 3,-0.9 2,-0.2 -1,-0.2 0.839 82.6 63.9 -58.6 -31.1 51.8 1.1 33.8 4 1 A E G <4 S+ 0 0 112 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.691 104.0 48.0 -63.1 -17.9 52.3 4.5 32.1 5 2 A M G X4 S+ 0 0 6 -3,-2.4 3,-1.5 -4,-0.2 162,-0.6 0.555 82.0 113.9-103.8 -9.8 49.3 3.8 29.9 6 3 A V T << S+ 0 0 39 -3,-0.9 160,-0.1 -4,-0.7 -3,-0.0 -0.394 88.3 8.8 -61.8 137.5 46.9 2.7 32.7 7 4 A D T 3 S+ 0 0 94 149,-0.1 -1,-0.3 1,-0.1 159,-0.2 0.749 84.5 135.3 60.2 29.0 44.0 5.1 33.1 8 5 A N < + 0 0 15 -3,-1.5 12,-0.5 84,-0.1 2,-0.4 0.421 51.3 81.4 -86.2 4.7 44.9 7.1 30.0 9 6 A L E +AB 19 165A 0 156,-2.6 156,-1.5 10,-0.1 2,-0.3 -0.886 51.3 171.1-110.2 142.3 41.3 7.2 28.8 10 7 A R E +AB 18 164A 129 8,-2.0 8,-2.9 -2,-0.4 2,-0.3 -0.845 10.4 141.2-129.6 173.3 38.5 9.5 29.9 11 8 A G E -AB 17 163A 3 152,-1.3 152,-2.5 -2,-0.3 2,-0.4 -0.957 42.8-100.3 173.6 175.8 35.0 10.2 28.7 12 9 A K > - 0 0 96 4,-0.6 3,-2.7 -2,-0.3 4,-0.1 -0.945 52.9 -90.4-115.9 145.5 31.4 11.0 29.3 13 10 A S T 3 S+ 0 0 36 -2,-0.4 212,-0.0 1,-0.3 146,-0.0 -0.230 114.7 11.5 -53.8 131.7 28.7 8.3 29.3 14 11 A G T 3 S+ 0 0 25 211,-0.1 -1,-0.3 1,-0.1 211,-0.2 0.435 115.7 82.3 81.5 -2.5 27.2 8.0 25.8 15 12 A Q S < S- 0 0 49 -3,-2.7 -2,-0.2 1,-0.3 98,-0.1 0.144 92.7-115.4-126.9 20.3 30.0 10.2 24.4 16 13 A G - 0 0 12 -4,-0.1 -4,-0.6 -5,-0.1 2,-0.4 -0.026 28.8 -75.6 85.1 176.7 32.9 7.8 23.9 17 14 A Y E -A 11 0A 9 17,-0.3 17,-3.1 205,-0.3 2,-0.3 -0.980 44.9-166.4-119.6 133.1 36.4 7.3 25.4 18 15 A Y E -AC 10 33A 30 -8,-2.9 -8,-2.0 -2,-0.4 2,-0.3 -0.884 10.3-155.1-123.7 152.8 39.2 9.6 24.4 19 16 A V E -AC 9 32A 1 13,-2.6 13,-3.1 -2,-0.3 2,-0.3 -0.896 28.7-109.8-119.3 150.3 43.0 9.6 24.7 20 17 A E E + C 0 31A 66 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.625 43.3 167.7 -81.3 137.4 45.3 12.6 24.8 21 18 A M E - C 0 30A 1 9,-2.7 9,-2.6 -2,-0.3 2,-0.4 -0.931 25.2-140.4-139.3 163.5 47.5 13.1 21.7 22 19 A T E -DC 89 29A 19 67,-2.5 67,-2.4 -2,-0.3 2,-0.4 -0.989 15.1-170.8-124.5 143.0 49.8 15.8 20.3 23 20 A V E > +DC 88 28A 2 5,-2.1 5,-2.5 -2,-0.4 65,-0.2 -0.979 45.9 9.1-127.0 144.0 50.1 16.7 16.6 24 21 A G T 5S- 0 0 5 63,-2.4 36,-0.1 -2,-0.4 4,-0.1 -0.032 88.1 -49.2 89.2 172.0 52.6 19.0 14.9 25 22 A S T 5S+ 0 0 31 1,-0.2 36,-2.7 2,-0.1 37,-0.3 -0.973 131.4 32.0-134.2 118.2 55.8 20.9 15.9 26 23 A P T 5S- 0 0 97 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.536 120.9-106.2 -68.1 154.6 55.6 22.5 18.3 27 24 A P T 5 - 0 0 88 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.209 28.9-154.0 -58.5 131.0 53.1 19.8 19.6 28 25 A Q E < -C 23 0A 30 -5,-2.5 -5,-2.1 -4,-0.1 2,-0.4 -0.933 16.2-133.6-106.1 127.1 49.5 20.8 19.8 29 26 A T E +C 22 0A 55 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.636 32.5 163.6 -86.4 130.7 47.4 18.9 22.4 30 27 A L E -C 21 0A 4 -9,-2.6 -9,-2.7 -2,-0.4 2,-0.5 -0.990 36.8-124.5-139.4 149.0 44.1 17.4 21.4 31 28 A N E -C 20 0A 13 -2,-0.3 88,-3.1 -11,-0.2 89,-0.8 -0.853 32.8-161.0 -91.4 130.6 41.7 14.8 23.0 32 29 A I E -Ce 19 120A 1 -13,-3.1 -13,-2.6 -2,-0.5 89,-0.3 -0.948 17.0-123.3-123.8 123.8 41.0 12.0 20.4 33 30 A L E -Ce 18 121A 12 87,-2.7 89,-3.4 -2,-0.5 2,-0.7 -0.407 25.0-130.5 -62.0 131.6 38.1 9.5 20.5 34 31 A V E + e 0 122A 3 -17,-3.1 2,-0.5 87,-0.2 -17,-0.3 -0.777 33.4 177.6 -88.6 115.0 39.3 5.9 20.4 35 32 A D E > + e 0 123A 9 87,-2.4 89,-2.7 -2,-0.7 3,-1.0 -0.872 26.6 175.2-129.6 100.8 37.4 4.2 17.6 36 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.466 80.1 73.6 -78.0 1.3 38.0 0.5 16.7 37 34 A G T 3 S+ 0 0 11 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.341 101.7 30.6 -95.6 7.1 35.0 0.9 14.3 38 35 A S < - 0 0 10 -3,-1.0 87,-3.1 84,-0.2 86,-0.1 -0.909 62.1-140.7-153.1 177.9 36.9 3.0 11.7 39 36 A S + 0 0 2 90,-0.4 2,-0.5 -2,-0.3 100,-0.2 0.261 63.3 100.2-135.4 10.6 40.3 3.6 10.2 40 37 A N - 0 0 4 89,-0.1 83,-1.3 98,-0.1 2,-0.7 -0.874 56.4-147.3-103.8 134.6 40.8 7.3 9.7 41 38 A F E +F 122 0A 9 -2,-0.5 62,-2.6 81,-0.2 2,-0.4 -0.889 35.6 164.8 -92.3 116.8 42.7 9.6 12.0 42 39 A A E -Fg 121 103A 0 79,-2.2 79,-3.0 -2,-0.7 2,-0.3 -0.996 17.3-173.0-140.4 139.8 41.0 12.9 11.8 43 40 A V E -Fg 120 104A 0 60,-2.3 62,-3.2 -2,-0.4 77,-0.3 -0.973 37.7 -96.3-132.0 146.7 41.0 16.1 13.8 44 41 A G E + g 0 105A 0 75,-3.1 11,-3.1 -2,-0.3 62,-0.1 -0.402 41.8 171.8 -52.0 131.0 39.0 19.4 13.9 45 42 A A + 0 0 9 60,-2.3 12,-0.2 9,-0.2 -1,-0.1 0.152 59.0 45.8-134.7 13.3 41.2 21.8 11.9 46 43 A A S S- 0 0 26 59,-0.3 9,-0.1 7,-0.1 -1,-0.1 -0.968 98.3 -74.0-150.0 160.2 38.8 24.7 11.7 47 44 A P + 0 0 103 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.194 50.1 170.8 -56.5 144.3 36.5 26.6 14.1 48 45 A H > - 0 0 55 3,-0.3 3,-1.7 -4,-0.1 5,-0.0 -0.975 43.7-116.8-155.5 145.7 33.3 24.9 15.2 49 46 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.766 116.8 44.2 -56.5 -26.8 30.6 25.7 17.9 50 47 A F T 3 S+ 0 0 79 64,-0.1 2,-0.5 -3,-0.0 65,-0.4 0.462 97.2 90.1 -99.5 -2.5 31.5 22.5 19.8 51 48 A L < - 0 0 19 -3,-1.7 -3,-0.3 1,-0.1 3,-0.1 -0.822 44.5-178.4 -99.2 132.3 35.2 22.8 19.5 52 49 A H S S+ 0 0 166 -2,-0.5 2,-0.3 1,-0.3 -1,-0.1 0.553 79.7 6.6 -99.0 -14.1 37.3 24.6 22.2 53 50 A R - 0 0 88 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.3 -0.972 67.7-177.0-156.6 164.4 40.5 24.0 20.3 54 51 A Y - 0 0 73 -2,-0.3 2,-0.4 -3,-0.1 -9,-0.2 -0.977 38.9 -74.6-159.9 169.0 41.6 22.5 17.0 55 52 A Y - 0 0 2 -11,-3.1 2,-0.8 -2,-0.3 -31,-0.1 -0.538 36.2-161.3 -73.0 121.7 44.6 21.6 14.8 56 53 A Q > - 0 0 64 -2,-0.4 3,-1.5 1,-0.2 4,-0.2 -0.856 6.5-174.2-108.1 97.3 46.3 24.6 13.3 57 54 A R G > S+ 0 0 53 -2,-0.8 3,-1.6 1,-0.3 6,-0.3 0.800 80.5 62.5 -61.4 -32.2 48.4 23.4 10.4 58 55 A Q G 3 S+ 0 0 141 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.706 100.1 55.7 -70.4 -18.6 50.0 26.8 9.7 59 56 A L G < S+ 0 0 94 -3,-1.5 2,-0.6 -33,-0.0 -1,-0.3 0.411 92.7 85.4 -91.6 0.7 51.6 26.6 13.2 60 57 A S X - 0 0 11 -3,-1.6 3,-0.8 -4,-0.2 -36,-0.1 -0.915 56.4-165.8-111.8 122.0 53.3 23.3 12.6 61 58 A S T 3 S+ 0 0 106 -36,-2.7 -1,-0.1 -2,-0.6 -4,-0.0 0.680 91.8 52.1 -76.2 -17.9 56.7 23.2 10.9 62 59 A T T 3 S+ 0 0 29 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.459 80.3 120.0 -98.9 -2.8 56.4 19.5 10.2 63 60 A Y < - 0 0 52 -3,-0.8 2,-0.4 -6,-0.3 23,-0.2 -0.413 42.7-168.1 -62.9 132.6 53.0 19.6 8.5 64 61 A R E -H 85 0A 148 21,-2.7 21,-2.6 -2,-0.1 2,-0.3 -0.989 14.8-138.6-124.8 124.3 52.9 18.3 5.0 65 62 A D E -H 84 0A 64 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.619 7.3-163.6 -77.8 134.4 49.9 18.9 2.7 66 63 A L E - 0 0 75 17,-2.3 18,-0.2 -2,-0.3 -1,-0.1 0.431 31.1-133.7 -96.4 -2.6 49.0 15.8 0.6 67 64 A R E + 0 0 205 16,-0.5 2,-0.3 1,-0.2 491,-0.3 0.891 66.7 113.6 55.1 45.1 46.9 18.0 -1.7 68 65 A K E - 0 0 57 15,-0.5 15,-3.2 489,-0.1 -2,-0.2 -0.995 58.7-132.4-147.3 140.0 43.9 15.6 -1.6 69 66 A G E -H 82 0A 4 487,-0.4 2,-0.3 -2,-0.3 13,-0.2 -0.379 22.5-175.9 -87.6 171.0 40.4 15.8 -0.2 70 67 A V E -H 81 0A 2 11,-1.7 11,-2.7 34,-0.1 2,-0.3 -0.969 10.2-175.4-162.7 147.7 38.6 13.2 2.0 71 68 A Y E -H 80 0A 22 -2,-0.3 9,-0.2 9,-0.2 34,-0.0 -0.986 8.4-158.4-142.5 155.2 35.3 12.6 3.6 72 69 A V E -H 79 0A 11 7,-2.3 7,-1.4 -2,-0.3 2,-0.7 -0.962 2.9-160.6-136.6 117.3 33.9 9.9 5.9 73 70 A P E -H 78 0A 26 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.876 15.1-171.6 -94.9 109.9 30.2 9.1 6.4 74 71 A Y - 0 0 52 3,-2.6 3,-0.3 -2,-0.7 -36,-0.0 -0.390 44.3 -96.6 -85.9 173.8 29.6 7.2 9.6 75 72 A T S S+ 0 0 112 1,-0.3 2,-0.4 -2,-0.1 -1,-0.1 0.942 121.8 18.6 -55.0 -47.7 26.2 5.7 10.5 76 73 A Q S S+ 0 0 140 1,-0.1 -1,-0.3 35,-0.0 34,-0.0 -0.988 127.5 12.8-124.1 123.0 25.6 8.8 12.4 77 74 A G - 0 0 11 -2,-0.4 -3,-2.6 -3,-0.3 2,-0.3 0.134 57.7-159.3 96.9 147.4 27.8 11.9 11.6 78 75 A K E -HI 73 109A 33 31,-1.5 31,-2.8 -5,-0.2 2,-0.3 -0.979 4.8-171.4-154.9 155.7 30.1 12.7 8.8 79 76 A W E -HI 72 108A 1 -7,-1.4 -7,-2.3 -2,-0.3 2,-0.3 -0.967 6.1-158.0-141.6 162.0 33.0 15.2 8.1 80 77 A E E +HI 71 107A 10 27,-2.8 27,-2.0 -2,-0.3 26,-1.9 -0.962 27.7 129.5-134.3 156.6 35.1 16.3 5.2 81 78 A G E -HI 70 105A 3 -11,-2.7 -11,-1.7 -2,-0.3 2,-0.4 -0.920 49.7 -59.5-173.8-158.2 38.5 17.8 5.1 82 79 A E E -HI 69 104A 70 22,-2.0 22,-2.8 -2,-0.3 -13,-0.2 -0.914 40.3-127.0-117.4 135.4 42.0 17.9 3.6 83 80 A L E + I 0 103A 3 -15,-3.2 -17,-2.3 -2,-0.4 -16,-0.5 -0.508 43.2 135.7 -79.7 142.8 44.7 15.1 3.8 84 81 A G E -HI 65 102A 2 18,-1.3 18,-3.0 -19,-0.3 2,-0.3 -0.948 41.1-116.1-164.3 180.0 48.2 15.7 5.1 85 82 A T E +HI 64 101A 15 -21,-2.6 -21,-2.7 -2,-0.3 2,-0.3 -0.925 32.3 155.9-127.5 157.1 50.8 14.2 7.3 86 83 A D E - I 0 100A 0 14,-1.5 14,-2.3 -2,-0.3 2,-0.3 -0.969 47.1 -75.7-165.2 172.3 52.5 15.4 10.6 87 84 A L E - I 0 99A 50 -2,-0.3 -63,-2.4 12,-0.2 2,-0.4 -0.621 47.7-169.3 -82.6 136.6 54.3 14.2 13.7 88 85 A V E +DI 23 98A 1 10,-2.8 10,-2.1 -2,-0.3 2,-0.3 -0.982 8.8 178.9-133.2 136.3 52.1 12.6 16.3 89 86 A S E -DI 22 97A 26 -67,-2.4 -67,-2.5 -2,-0.4 8,-0.1 -0.931 23.6-144.0-132.3 159.0 52.6 11.5 19.9 90 87 A I > - 0 0 10 6,-0.5 3,-1.7 4,-0.5 -69,-0.2 -0.901 13.0-160.8-122.4 99.8 50.6 10.0 22.7 91 88 A P T 3 S+ 0 0 62 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 0.875 93.4 37.0 -50.8 -49.1 51.8 11.5 26.0 92 89 A H T 3 S+ 0 0 101 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.380 116.0 66.6 -98.8 52.5 50.4 8.7 28.1 93 90 A G S < S- 0 0 4 -3,-1.7 75,-0.1 -2,-0.4 -87,-0.1 -0.588 103.5 -28.9-141.4-154.7 51.3 6.0 25.6 94 91 A P - 0 0 22 0, 0.0 2,-2.2 0, 0.0 -4,-0.5 -0.386 66.3-111.0 -66.0 147.8 54.5 4.6 24.2 95 92 A N S S+ 0 0 164 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.445 79.9 106.9 -82.0 69.7 57.4 7.0 24.2 96 93 A V - 0 0 48 -2,-2.2 -6,-0.5 -6,-0.2 2,-0.4 -0.939 56.4-144.1-139.7 161.0 57.6 7.4 20.4 97 94 A T E - 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